GENERAL INFO

Title: 000086066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -463.077978131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0807 -1.2841 1.1013 1.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7734 -62.8482 -63.0823 0.4446 0.8646 2.9636

JOB |

Energies

Energy Value Units
SCF Done: -463.077988878 Eh
Zero-point correction 0.204017 Eh
Thermal correction to Energy 0.215972 Eh
Thermal correction to Enthalpy 0.216916 Eh
Thermal correction to Gibbs Free Energy 0.165696 Eh
Sum of electronic and zero-point Energies -462.873972 Eh
Sum of electronic and thermal Energies -462.862017 Eh
Sum of electronic and thermal Enthalpies -462.861073 Eh
Sum of electronic and thermal Free Energies -462.912293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0212 -1.6736 -0.2584 1.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9511 -65.9475 -59.9972 -1.0771 1.3513 -0.7485

Report data Creative Commons License
This HTML file Creative Commons License